ChemSpider 2D Image | N,N-Diethyl-4-[(E)-(2-nitrobenzylidene)amino]aniline | C17H19N3O2

N,N-Diethyl-4-[(E)-(2-nitrobenzylidene)amino]aniline

  • Molecular FormulaC17H19N3O2
  • Average mass297.352 Da
  • Monoisotopic mass297.147736 Da
  • ChemSpider ID694573

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Benzenediamine, N1,N1-diethyl-N4-[(1E)-(2-nitrophenyl)methylene]- [ACD/Index Name]
N,N-Diethyl-4-[(E)-(2-nitrobenzyliden)amino]anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-[(E)-(2-nitrobenzylidene)amino]aniline [ACD/IUPAC Name]
N,N-Diéthyl-4-[(E)-(2-nitrobenzylidène)amino]aniline [French] [ACD/IUPAC Name]
N,N-Diethyl-N'-[(E)-(2-nitrophenyl)methylene]benzene-1,4-diamine
(E)-N1,N1-diethyl-N4-(2-nitrobenzylidene)benzene-1,4-diamine
{4-[(1E)-2-(2-nitrophenyl)-1-azavinyl]phenyl}diethylamine
1,4-benzenediamine, N,N-diethyl-N'-[(1E)-(2-nitrophenyl)methylene]-
1,4-benzenediamine, N,N-diethyl-N'-[(2-nitrophenyl)methylene]-
1164518-71-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/08271001 [DBID]
BIM-0016888.P001 [DBID]
CBMicro_016714 [DBID]
MLS000704172 [DBID]
SMR000224901 [DBID]
ZINC00296849 [DBID]
ZINC04567260 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 472.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.6±24.6 °C
    Index of Refraction: 1.570
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 270.79
    ACD/KOC (pH 5.5): 1478.24
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 664.53
    ACD/KOC (pH 7.4): 3627.76
    Polar Surface Area: 61 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 42.5±7.0 dyne/cm
    Molar Volume: 268.4±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-015  (Modified Grain method)
    Subcooled liquid VP: 1.14E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  256.4
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3856 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.997E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -15.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4002
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1140
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5140
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.52E-010 Pa (1.14E-012 mm Hg)
  Log Koa (Koawin est  ): 17.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+004 
       Octanol/air (Koa) model:  1.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.4041 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.826E+005
      Log Koc:  5.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.823 (BCF = 6.66)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.36E+014  hours   (1.4E+013 days)
    Half-Life from Model Lake : 3.665E+015  hours   (1.527E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.73e-005       1.42         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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